Fig. 1: Structural models of A2ZrCl6 materials.
From: The importance of A-site cation chemistry in superionic halide solid electrolytes
Structural models of A2ZrCl6 found via XRD showing: (a) The disordered ZrCl6 sublattice. b The octahedral positions of Li, Na and Ag. c The disordered tetrahedral positions of Cu. d The lowest energy configurations of A2ZrCl6 were found via DFT. e The DFT formation energies of different configurations in A2ZrCl6 with respect to the reagents used (2ACl + ZrCl4).
